etaconazole_RS_CONF72_octanol

Title:	etaconazole_RS_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209379
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF72_octanol
Cl	-0.055560	-0.924938	-2.559382
Cl	4.581209	-1.744369	-0.066979
O	-2.077311	-0.835369	-0.424030
O	-1.601532	0.109642	1.553503
N	-0.400033	2.372693	0.183540
N	-0.657382	2.969215	1.349174
N	1.371037	3.553282	0.602218
C	-1.192718	0.034159	0.224507
C	-2.967009	-1.415829	0.530753
C	-2.268951	-1.106874	1.846016
C	-1.316110	1.431705	-0.403429
C	0.245604	-0.474390	0.124186
C	-4.359876	-0.817280	0.424567
C	-4.972232	-0.953668	-0.959803
C	0.828872	-0.896017	-1.069772
C	1.058896	-0.449538	1.253382
C	2.156957	-1.290287	-1.136967
C	2.386449	-0.840348	1.216386
C	0.815531	2.724883	-0.246478
C	2.925030	-1.259905	0.013491
C	0.428249	3.667140	1.559062
H	-3.008354	-2.491998	0.340835
H	-2.952106	-0.936672	2.677845
H	-1.561729	-1.894162	2.129578
H	-2.333182	1.801735	-0.276372
H	-1.112758	1.379115	-1.471395
H	-4.334053	0.235757	0.722959
H	-4.991687	-1.327796	1.156962
H	-5.039150	-1.999681	-1.266285
H	-5.982310	-0.543007	-0.978206
H	-4.389639	-0.423017	-1.713162
H	0.649901	-0.110022	2.194676
H	2.583035	-1.611494	-2.077294
H	2.987358	-0.808180	2.114449
H	1.241330	2.367110	-1.171415
H	0.542805	4.290672	2.432200

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.732626
Cl2	C20	1.727458
O3	C9	1.428323
O3	C8	1.399709
O4	C10	1.418070
O4	C8	1.392500
N5	C11	1.438467
N5	C19	1.336619
N5	N6	1.334455
N6	C21	1.307573
N7	C21	1.348096
N7	C19	1.309625
C8	C11	1.537096
C8	C12	1.528874
C9	C10	1.520742
C9	C13	1.519742
C9	H22	1.093580
C10	H24	1.095624
C10	H23	1.089775
C11	H25	1.089725
C11	H26	1.088425
C12	C15	1.394097
C12	C16	1.391814
C13	C14	1.519889
C13	H27	1.094802
C13	H28	1.093716
C14	H29	1.092040
C14	H30	1.090522
C14	H31	1.090209
C15	C17	1.387002
C16	C18	1.384376
C16	H32	1.081010
C17	C20	1.383623
C17	H33	1.081171
C18	C20	1.383132
C18	H34	1.081038
C19	H35	1.079266
C21	H36	1.079020

Solvation input


CPCM Dielectric	-0.02440257Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72521553	Eh
Nuclear Repulsion	2049.95311478	Eh
Electronic Energy	-3827.67833032	Eh
One Electron Energy	-6513.63960201	Eh
Two Electron Energy	2685.96127169	Eh
Potential Energy	-3550.53123184	Eh
Kinetic Energy	1772.80601630	Eh
Virial Ratio	2.00277481
Dispersion correction	-0.020970591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.22710	30.79251	-1.43458
y	1.79982	-3.18647	-1.38665
z	8.06206	-7.95163	0.11043
μ [Debye]			5.07916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72521553	Eh
Final Single Point Energy	-1777.74618612
CPCM Dielectric	-0.02440257	Eh
Nuclear Repulsion	2049.95311478	Eh
Dispersion correction	-0.020970591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License